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Ac3Mg2(P2Pd)2

Alexandria ALEX

Alex-ID: agm024546917 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac3Mg2(P2Pd)2
Alex-ID
agm024546917
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
256.85
ų
Cell a
4.3455
Å
Cell b
4.3455
Å
Cell c
15.7058
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Mg2(P2Pd)2
Ac
3.00 · 27.3%
Mg
2.00 · 18.2%
P
4.00 · 36.4%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.1082
eV/atom
Corrected total energy
-59.7297
eV
Raw total energy
-59.7297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_91_spg2

Decomposition

AcPPd MgPd Mg3P2 AcP

Computed at

2025-03-05 05:59:13

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024546917).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024546917
data_agm024546917
_cell_length_a     4.34554
_cell_length_b     4.34554
_cell_length_c     15.70578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       256.84882
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.00000 0.00000 0.73653 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.26347 1.00000
  Mg1 Mg 0.66667 0.33333 0.43986 1.00000
  Mg2 Mg 0.33333 0.66667 0.56014 1.00000
  P1 P 0.66667 0.33333 0.13592 1.00000
  P2 P 0.33333 0.66667 0.86408 1.00000
  P3 P 0.66667 0.33333 0.60761 1.00000
  P4 P 0.33333 0.66667 0.39239 1.00000
  Pd1 Pd 0.66667 0.33333 0.86656 1.00000
  Pd2 Pd 0.33333 0.66667 0.13344 1.00000
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